N-cyclohexyl-N-[2-(2,5-dihydroxy-1-nonylpyrrol-3-yl)sulfanylethyl]formamide

C22H38N2O3S — CID 54077466

IUPACN-cyclohexyl-N-[2-(2,5-dihydroxy-1-nonylpyrrol-3-yl)sulfanylethyl]formamide
SMILESCCCCCCCCCn1c(O)cc(SCCN(C=O)C2CCCCC2)c1O
InChIInChI=1S/C22H38N2O3S/c1-2-3-4-5-6-7-11-14-24-21(26)17-20(22(24)27)28-16-15-23(18-25)19-12-9-8-10-13-19/h17-19,26-27H,2-16H2,1H3
InChIKeyMKSJVRHJVNXDCL-UHFFFAOYSA-N
MW410.62 g/mol
LogP5.53
Rot. Bonds14

About N-cyclohexyl-N-[2-(2,5-dihydroxy-1-nonylpyrrol-3-yl)sulfanylethyl]formamide

N-cyclohexyl-N-[2-(2,5-dihydroxy-1-nonylpyrrol-3-yl)sulfanylethyl]formamide (PubChem CID 54077466) has the molecular formula C22H38N2O3S and a molecular weight of 410.62 g/mol. Its IUPAC name is N-cyclohexyl-N-[2-(2,5-dihydroxy-1-nonylpyrrol-3-yl)sulfanylethyl]formamide.

Molecular Properties

Compound NameN-cyclohexyl-N-[2-(2,5-dihydroxy-1-nonylpyrrol-3-yl)sulfanylethyl]formamide
PubChem CID54077466
Molecular FormulaC22H38N2O3S
Molecular Weight410.62 g/mol
Exact Mass410.26
IUPAC NameN-cyclohexyl-N-[2-(2,5-dihydroxy-1-nonylpyrrol-3-yl)sulfanylethyl]formamide
SMILESCCCCCCCCCn1c(O)cc(SCCN(C=O)C2CCCCC2)c1O
InChIInChI=1S/C22H38N2O3S/c1-2-3-4-5-6-7-11-14-24-21(26)17-20(22(24)27)28-16-15-23(18-25)19-12-9-8-10-13-19/h17-19,26-27H,2-16H2,1H3
InChIKeyMKSJVRHJVNXDCL-UHFFFAOYSA-N
XLogP5.53
TPSA65.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.62
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-cyclohexyl-N-[2-(2,5-dihydroxy-1-nonylpyrrol-3-yl)sulfanylethyl]formamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(5-Decan-5-ylsulfanylpentyl)pyrrole-2,5-diol
CID 53633843
3-(2-Hydroxypropylsulfinyl)-1-tetracosylpyrrole-2,5-diol
CID 53660934
2-Amino-3-(2,5-dihydroxy-1-octylpyrrol-3-yl)sulfanylpropanoic acid
CID 53664987
1-(10-Decylsulfanyldecyl)pyrrole-2,5-diol
CID 53743765
1-(2-Octadecan-2-ylsulfanylethyl)pyrrole-2,5-diol
CID 53760258
3-(2-Hydroxyethylsulfinyl)-1-icosylpyrrole-2,5-diol
CID 53838709
1-(10-Octadecan-9-ylsulfanyldecyl)pyrrole-2,5-diol
CID 53846679
3-(2-Hydroxyethylsulfinyl)-1-triacontylpyrrole-2,5-diol
CID 53877132
3-(2-Hydroxyethylsulfonyl)-1-icosylpyrrole-2,5-diol
CID 53885521
3-(2-Aminoethylsulfanyl)-1-nonylpyrrole-2,5-diol
CID 53907803
3-(2-Hydroxyethylsulfonyl)-1-triacontylpyrrole-2,5-diol
CID 53929960
3-(2-Hydroxyethylsulfanyl)-1-octadec-9-enylpyrrole-2,5-diol
CID 53941850

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-N-[2-(2,5-dihydroxy-1-nonylpyrrol-3-yl)sulfanylethyl]formamide?
The IUPAC name of N-cyclohexyl-N-[2-(2,5-dihydroxy-1-nonylpyrrol-3-yl)sulfanylethyl]formamide (CID 54077466) is N-cyclohexyl-N-[2-(2,5-dihydroxy-1-nonylpyrrol-3-yl)sulfanylethyl]formamide.
What is the SMILES notation for N-cyclohexyl-N-[2-(2,5-dihydroxy-1-nonylpyrrol-3-yl)sulfanylethyl]formamide?
The canonical SMILES for N-cyclohexyl-N-[2-(2,5-dihydroxy-1-nonylpyrrol-3-yl)sulfanylethyl]formamide is CCCCCCCCCn1c(O)cc(SCCN(C=O)C2CCCCC2)c1O.
What is the InChIKey of N-cyclohexyl-N-[2-(2,5-dihydroxy-1-nonylpyrrol-3-yl)sulfanylethyl]formamide?
The InChIKey is MKSJVRHJVNXDCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N2O3S/c1-2-3-4-5-6-7-11-14-24-21(26)17-20(22(24)27)28-16-15-23(18-25)19-12-9-8-10-13-19/h17-19,26-27H,2-16H2,1H3.
What are the key properties of N-cyclohexyl-N-[2-(2,5-dihydroxy-1-nonylpyrrol-3-yl)sulfanylethyl]formamide?
N-cyclohexyl-N-[2-(2,5-dihydroxy-1-nonylpyrrol-3-yl)sulfanylethyl]formamide has a molecular weight of 410.62 g/mol, XLogP of 5.53, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-N-[2-(2,5-dihydroxy-1-nonylpyrrol-3-yl)sulfanylethyl]formamide is sourced from PubChem (CID 54077466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).